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	hartrees
Energy at 0K	-157.859732
Energy at 298.15K
HF Energy	-157.698176
Nuclear repulsion energy	39.380348

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	1097	1054	6.51	8.23	0.31	0.47
2	A₁	745	716	120.35	21.54	0.08	0.15
3	B₂	534	514	37.82	7.36	0.75	0.86

Atom	y (Å)	z (Å)
Li1	0.000	1.367
O2	0.679	-0.256
O3	-0.679	-0.256

	Li1	O2	O3
Li1		1.7591	1.7591
O2	1.7591		1.3579
O3	1.7591	1.3579

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	O2	O3	67.296		Li1	O3	O2	67.296
O2	Li1	O3	45.409

All results from a given calculation for LiO₂ (Lithium dioxide)

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	Li	0.555
2	O	-0.277
3	O	-0.277

	x	y	z	Total
	0.000	0.000	5.744	5.744
CHELPG
AIM
ESP

<r²>	21.033
(<r²>)^1/2	4.586

All results from a given calculation for LiO2 (Lithium dioxide)

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for LiO₂ (Lithium dioxide)